Program PWSCF v.> 4.2 starts on 20Jan2011 at 16:41:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Stick Mesh ---------- nst = 3985, nstw = 357, nsts = 1433 n.st n.stw n.sts n.g n.gw n.gs min 3985 357 1433 189047 5041 40651 max 3985 357 1433 189047 5041 40651 3985 357 1433 189047 5041 40651 bravais-lattice index = 1 lattice parameter (a_0) = 10.0000 a.u. unit-cell volume = 1000.0000 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 12.00 (up: 7.00, down: 5.00) number of Kohn-Sham states= 7 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 500.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) EXX-fraction = 0.00 nstep = 50 celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for O read from file O.pbe-rrkjus.UPF MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Starting magnetic structure atomic species magnetization O 0.500 16 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 O tau( 1) = ( -0.1156000 0.0000000 0.0000000 ) 2 O tau( 2) = ( 0.1156000 0.0000000 0.0000000 ) number of k points= 2 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 G cutoff = 1266.5148 ( 189047 G-vectors) FFT grid: ( 72, 72, 72) G cutoff = 455.9453 ( 40651 G-vectors) smooth grid: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 5041, 7) NL pseudopotentials 1.23 Mb ( 5041, 16) Each V/rho on FFT grid 11.39 Mb ( 373248, 2) Each G-vector array 1.44 Mb ( 189047) G-vector shells 0.01 Mb ( 1058) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.15 Mb ( 5041, 28) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.00 Mb ( 16, 7) Arrays for rho mixing 45.56 Mb ( 373248, 8) Initial potential from superposition of free atoms starting charge 12.00000, renormalised to 12.00000 Starting wfc are 8 atomic wfcs total cpu time spent up to now is 2.83 secs per-process dynamical memory: 97.7 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 5.94 secs total energy = -63.43888905 Ry Harris-Foulkes estimate = -63.26689034 Ry estimated scf accuracy < 0.19727261 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.10 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.64E-03, avg # of iterations = 1.0 negative rho (up, down): 0.336E-06 0.000E+00 total cpu time spent up to now is 8.84 secs total energy = -63.51000466 Ry Harris-Foulkes estimate = -63.44589814 Ry estimated scf accuracy < 0.04558018 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.07 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 1.5 negative rho (up, down): 0.750E-07 0.000E+00 total cpu time spent up to now is 11.79 secs total energy = -63.51446295 Ry Harris-Foulkes estimate = -63.51355569 Ry estimated scf accuracy < 0.00157445 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 2.0 total cpu time spent up to now is 14.84 secs total energy = -63.51473149 Ry Harris-Foulkes estimate = -63.51469101 Ry estimated scf accuracy < 0.00003452 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.88E-07, avg # of iterations = 2.0 total cpu time spent up to now is 17.79 secs total energy = -63.51475110 Ry Harris-Foulkes estimate = -63.51473917 Ry estimated scf accuracy < 0.00000527 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.39E-08, avg # of iterations = 2.5 total cpu time spent up to now is 20.79 secs total energy = -63.51475378 Ry Harris-Foulkes estimate = -63.51475357 Ry estimated scf accuracy < 0.00000080 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.64E-09, avg # of iterations = 2.0 total cpu time spent up to now is 23.82 secs total energy = -63.51475398 Ry Harris-Foulkes estimate = -63.51475396 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 8 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 2.0 total cpu time spent up to now is 26.94 secs total energy = -63.51475399 Ry Harris-Foulkes estimate = -63.51475398 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 9 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.06E-11, avg # of iterations = 2.0 total cpu time spent up to now is 29.94 secs total energy = -63.51475398 Ry Harris-Foulkes estimate = -63.51475399 Ry estimated scf accuracy < 3.8E-11 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 10 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.16E-13, avg # of iterations = 2.5 total cpu time spent up to now is 33.38 secs total energy = -63.51475399 Ry Harris-Foulkes estimate = -63.51475398 Ry estimated scf accuracy < 7.5E-12 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 11 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.24E-14, avg # of iterations = 2.5 total cpu time spent up to now is 35.94 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -31.5716 -19.3049 -12.2028 -12.1841 -12.1841 -5.7132 -5.7132 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -30.2895 -17.4284 -11.3230 -10.1968 -10.1968 -3.2358 -3.2358 ! total energy = -63.51475399 Ry Harris-Foulkes estimate = -63.51475399 Ry estimated scf accuracy < 1.4E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -86.65879408 Ry hartree contribution = 45.62120411 Ry xc contribution = -13.63277695 Ry ewald contribution = -8.84438707 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.04266880 0.00000000 0.00000000 atom 2 type 1 force = 0.04266880 0.00000000 0.00000000 Total force = 0.060343 Total SCF correction = 0.000000 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -63.5147539851 Ry new trust radius = 0.0426687973 bohr new conv_thr = 1.0E-12 Ry ATOMIC_POSITIONS (bohr) O -1.198668797 0.000000000 0.000000000 O 1.198668797 0.000000000 0.000000000 Writing output data file o2_mol.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 39.74 secs per-process dynamical memory: 99.4 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 0.770E-06 0.497E-06 total cpu time spent up to now is 43.02 secs total energy = -63.51273207 Ry Harris-Foulkes estimate = -63.51324128 Ry estimated scf accuracy < 0.00151569 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 2.0 negative rho (up, down): 0.290E-06 0.152E-06 total cpu time spent up to now is 45.99 secs total energy = -63.51300728 Ry Harris-Foulkes estimate = -63.51295247 Ry estimated scf accuracy < 0.00009468 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.89E-07, avg # of iterations = 1.5 negative rho (up, down): 0.529E-05 0.383E-05 total cpu time spent up to now is 48.92 secs total energy = -63.51303419 Ry Harris-Foulkes estimate = -63.51301441 Ry estimated scf accuracy < 0.00001958 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.63E-07, avg # of iterations = 2.0 negative rho (up, down): 0.112E-05 0.651E-06 total cpu time spent up to now is 51.87 secs total energy = -63.51303753 Ry Harris-Foulkes estimate = -63.51303777 Ry estimated scf accuracy < 0.00000091 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.59E-09, avg # of iterations = 2.5 negative rho (up, down): 0.247E-06 0.101E-06 total cpu time spent up to now is 54.84 secs total energy = -63.51303763 Ry Harris-Foulkes estimate = -63.51303765 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 2.5 negative rho (up, down): 0.114E-07 0.256E-08 total cpu time spent up to now is 57.80 secs total energy = -63.51303772 Ry Harris-Foulkes estimate = -63.51303769 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.75E-10, avg # of iterations = 2.0 total cpu time spent up to now is 60.81 secs total energy = -63.51303776 Ry Harris-Foulkes estimate = -63.51303773 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 8 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.21E-11, avg # of iterations = 2.0 total cpu time spent up to now is 63.79 secs total energy = -63.51303776 Ry Harris-Foulkes estimate = -63.51303776 Ry estimated scf accuracy < 1.1E-10 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 9 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.55E-13, avg # of iterations = 2.5 total cpu time spent up to now is 66.79 secs total energy = -63.51303776 Ry Harris-Foulkes estimate = -63.51303776 Ry estimated scf accuracy < 1.7E-12 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 10 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.41E-14, avg # of iterations = 3.0 total cpu time spent up to now is 69.26 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -30.6583 -19.6810 -12.1000 -11.8077 -11.8077 -6.0410 -6.0410 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -29.3444 -17.7993 -11.2520 -9.8188 -9.8188 -3.5768 -3.5768 ! total energy = -63.51303776 Ry Harris-Foulkes estimate = -63.51303776 Ry estimated scf accuracy < 1.0E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -84.78835368 Ry hartree contribution = 44.71422996 Ry xc contribution = -13.55677343 Ry ewald contribution = -9.88214061 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.07590876 0.00000000 0.00000000 atom 2 type 1 force = -0.07590876 0.00000000 0.00000000 Total force = 0.107351 Total SCF correction = 0.000001 number of scf cycles = 2 number of bfgs steps = 1 energy old = -63.5147539851 Ry energy new = -63.5130377588 Ry CASE: energy _new > energy _old new trust radius = 0.0145000915 bohr new conv_thr = 1.0E-12 Ry ATOMIC_POSITIONS (bohr) O -1.170500091 0.000000000 0.000000000 O 1.170500091 0.000000000 0.000000000 Writing output data file o2_mol.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 72.49 secs per-process dynamical memory: 99.4 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 0.290E-06 0.149E-06 total cpu time spent up to now is 75.93 secs total energy = -63.51519759 Ry Harris-Foulkes estimate = -63.51540062 Ry estimated scf accuracy < 0.00063746 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.31E-06, avg # of iterations = 2.0 negative rho (up, down): 0.125E-06 0.380E-07 total cpu time spent up to now is 79.01 secs total energy = -63.51531147 Ry Harris-Foulkes estimate = -63.51528706 Ry estimated scf accuracy < 0.00004094 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.41E-07, avg # of iterations = 2.0 negative rho (up, down): 0.214E-05 0.134E-05 total cpu time spent up to now is 82.11 secs total energy = -63.51532334 Ry Harris-Foulkes estimate = -63.51531455 Ry estimated scf accuracy < 0.00000815 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.79E-08, avg # of iterations = 2.0 negative rho (up, down): 0.420E-06 0.210E-06 total cpu time spent up to now is 86.29 secs total energy = -63.51532446 Ry Harris-Foulkes estimate = -63.51532460 Ry estimated scf accuracy < 0.00000030 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.49E-09, avg # of iterations = 2.5 negative rho (up, down): 0.636E-07 0.149E-07 total cpu time spent up to now is 90.29 secs total energy = -63.51532452 Ry Harris-Foulkes estimate = -63.51532453 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 2.5 total cpu time spent up to now is 94.54 secs total energy = -63.51532463 Ry Harris-Foulkes estimate = -63.51532453 Ry estimated scf accuracy < 5.5E-09 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.55E-11, avg # of iterations = 2.5 total cpu time spent up to now is 97.72 secs total energy = -63.51532465 Ry Harris-Foulkes estimate = -63.51532464 Ry estimated scf accuracy < 7.6E-11 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 8 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.33E-13, avg # of iterations = 2.5 total cpu time spent up to now is 100.73 secs total energy = -63.51532466 Ry Harris-Foulkes estimate = -63.51532465 Ry estimated scf accuracy < 7.8E-12 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 9 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.50E-14, avg # of iterations = 2.5 total cpu time spent up to now is 103.20 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -31.2506 -19.4343 -12.1681 -12.0509 -12.0509 -5.8286 -5.8286 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -29.9577 -17.5559 -11.2993 -10.0631 -10.0631 -3.3554 -3.3554 ! total energy = -63.51532465 Ry Harris-Foulkes estimate = -63.51532466 Ry estimated scf accuracy < 8.3E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -86.00945398 Ry hartree contribution = 45.30669371 Ry xc contribution = -13.60608038 Ry ewald contribution = -9.20648401 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00241624 0.00000000 0.00000000 atom 2 type 1 force = -0.00241624 0.00000000 0.00000000 Total force = 0.003417 Total SCF correction = 0.000001 number of scf cycles = 3 number of bfgs steps = 1 energy old = -63.5147539851 Ry energy new = -63.5153246549 Ry CASE: energy _new < energy _old new trust radius = 0.0007771024 bohr new conv_thr = 2.4E-13 Ry ATOMIC_POSITIONS (bohr) O -1.169722989 0.000000000 0.000000000 O 1.169722989 0.000000000 0.000000000 Writing output data file o2_mol.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 106.49 secs per-process dynamical memory: 99.4 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.45E-09, avg # of iterations = 1.0 total cpu time spent up to now is 110.64 secs total energy = -63.51532653 Ry Harris-Foulkes estimate = -63.51532671 Ry estimated scf accuracy < 0.00000052 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.31E-09, avg # of iterations = 2.0 total cpu time spent up to now is 113.59 secs total energy = -63.51532663 Ry Harris-Foulkes estimate = -63.51532661 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 2.0 total cpu time spent up to now is 116.52 secs total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532663 Ry estimated scf accuracy < 6.3E-09 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.28E-11, avg # of iterations = 2.0 total cpu time spent up to now is 119.48 secs total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532664 Ry estimated scf accuracy < 2.0E-10 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.66E-12, avg # of iterations = 2.5 total cpu time spent up to now is 122.59 secs total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532664 Ry estimated scf accuracy < 1.7E-11 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.38E-13, avg # of iterations = 2.0 total cpu time spent up to now is 125.53 secs total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532664 Ry estimated scf accuracy < 3.2E-12 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.68E-14, avg # of iterations = 2.5 total cpu time spent up to now is 128.01 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -31.2675 -19.4274 -12.1700 -12.0579 -12.0579 -5.8225 -5.8225 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -29.9752 -17.5491 -11.3005 -10.0701 -10.0701 -3.3491 -3.3491 ! total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532664 Ry estimated scf accuracy < 3.8E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -86.04389045 Ry hartree contribution = 45.32338225 Ry xc contribution = -13.60748803 Ry ewald contribution = -9.18733040 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00013447 0.00000000 0.00000000 atom 2 type 1 force = -0.00013447 0.00000000 0.00000000 Total force = 0.000190 Total SCF correction = 0.000000 bfgs converged in 4 scf cycles and 2 bfgs steps (criteria: energy < 0.10E-03, force < 0.10E-02) End of BFGS Geometry Optimization Final energy = -63.5153266394 Ry Begin final coordinates ATOMIC_POSITIONS (bohr) O -1.169722989 0.000000000 0.000000000 O 1.169722989 0.000000000 0.000000000 End final coordinates Writing output data file o2_mol.save init_run : 1.64s CPU 2.76s WALL ( 1 calls) electrons : 72.17s CPU 114.85s WALL ( 4 calls) update_pot : 2.47s CPU 3.85s WALL ( 3 calls) forces : 3.17s CPU 3.96s WALL ( 4 calls) Called by init_run: wfcinit : 0.09s CPU 0.11s WALL ( 1 calls) potinit : 0.73s CPU 1.46s WALL ( 1 calls) Called by electrons: c_bands : 9.23s CPU 10.13s WALL ( 38 calls) sum_band : 19.85s CPU 28.90s WALL ( 38 calls) v_of_rho : 29.29s CPU 45.93s WALL ( 41 calls) newd : 11.90s CPU 18.97s WALL ( 41 calls) mix_rho : 2.54s CPU 2.81s WALL ( 38 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.19s WALL ( 162 calls) cegterg : 8.94s CPU 9.61s WALL ( 76 calls) Called by *egterg: h_psi : 8.20s CPU 8.26s WALL ( 247 calls) s_psi : 0.12s CPU 0.12s WALL ( 247 calls) g_psi : 0.12s CPU 0.11s WALL ( 169 calls) cdiaghg : 0.03s CPU 0.03s WALL ( 237 calls) Called by h_psi: add_vuspsi : 0.12s CPU 0.12s WALL ( 247 calls) General routines calbec : 0.22s CPU 0.21s WALL ( 331 calls) fft : 15.95s CPU 18.80s WALL ( 1251 calls) ffts : 0.45s CPU 0.60s WALL ( 158 calls) fftw : 8.27s CPU 8.34s WALL ( 3426 calls) interpolate : 2.79s CPU 3.62s WALL ( 158 calls) davcio : 0.00s CPU 0.30s WALL ( 238 calls) Parallel routines PWSCF : 1m20.96s CPU 2m 9.49s WALL This run was terminated on: 16:44: 1 20Jan2011 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=